4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide

C17H19NO3S — CID 97228132

IUPAC4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide
SMILESCC(=O)c1csc(C(=O)N[C@@H](C)C[C@@H](O)c2ccccc2)c1
InChIInChI=1S/C17H19NO3S/c1-11(8-15(20)13-6-4-3-5-7-13)18-17(21)16-9-14(10-22-16)12(2)19/h3-7,9-11,15,20H,8H2,1-2H3,(H,18,21)/t11-,15+/m0/s1
InChIKeyXEFVWLDRCDQEGP-XHDPSFHLSA-N
MW317.41 g/mol
LogP3.19
Rot. Bonds6

About 4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide

4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide (PubChem CID 97228132) has the molecular formula C17H19NO3S and a molecular weight of 317.41 g/mol. Its IUPAC name is 4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide
PubChem CID97228132
Molecular FormulaC17H19NO3S
Molecular Weight317.41 g/mol
Exact Mass317.11
IUPAC Name4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide
SMILESCC(=O)c1csc(C(=O)N[C@@H](C)C[C@@H](O)c2ccccc2)c1
InChIInChI=1S/C17H19NO3S/c1-11(8-15(20)13-6-4-3-5-7-13)18-17(21)16-9-14(10-22-16)12(2)19/h3-7,9-11,15,20H,8H2,1-2H3,(H,18,21)/t11-,15+/m0/s1
InChIKeyXEFVWLDRCDQEGP-XHDPSFHLSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of 4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide (CID 97228132) is 4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide is CC(=O)c1csc(C(=O)N[C@@H](C)C[C@@H](O)c2ccccc2)c1.
What is the InChIKey of 4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide?
The InChIKey is XEFVWLDRCDQEGP-XHDPSFHLSA-N. The full InChI is InChI=1S/C17H19NO3S/c1-11(8-15(20)13-6-4-3-5-7-13)18-17(21)16-9-14(10-22-16)12(2)19/h3-7,9-11,15,20H,8H2,1-2H3,(H,18,21)/t11-,15+/m0/s1.
What are the key properties of 4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide?
4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide has a molecular weight of 317.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(2S,4R)-4-hydroxy-4-phenylbutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 97228132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).